methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate

C15H19ClO3S — CID 107778406

IUPACmethyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc(C(C)O)c(Cl)c2)CC1
InChIInChI=1S/C15H19ClO3S/c1-10(17)12-4-3-11(7-13(12)16)20-9-15(5-6-15)8-14(18)19-2/h3-4,7,10,17H,5-6,8-9H2,1-2H3
InChIKeyHNYSPXGAAFREEX-UHFFFAOYSA-N
MW314.83 g/mol
LogP3.83
Rot. Bonds6

About methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778406) has the molecular formula C15H19ClO3S and a molecular weight of 314.83 g/mol. Its IUPAC name is methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107778406
Molecular FormulaC15H19ClO3S
Molecular Weight314.83 g/mol
Exact Mass314.07
IUPAC Namemethyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccc(C(C)O)c(Cl)c2)CC1
InChIInChI=1S/C15H19ClO3S/c1-10(17)12-4-3-11(7-13(12)16)20-9-15(5-6-15)8-14(18)19-2/h3-4,7,10,17H,5-6,8-9H2,1-2H3
InChIKeyHNYSPXGAAFREEX-UHFFFAOYSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777463
methyl 2-[1-[[2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778461
methyl 2-[1-[[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778453
methyl 2-[1-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778431
methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777302
methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777523
methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778455
methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777510
methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 114000490
methyl 2-[1-[[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778412
methyl 2-[1-[[2-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777532
methyl 2-[1-[[2-[(1R)-1-hydroxyethyl]-3-methoxyphenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778450

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate (CID 107778406) is methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccc(C(C)O)c(Cl)c2)CC1.
What is the InChIKey of methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is HNYSPXGAAFREEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3S/c1-10(17)12-4-3-11(7-13(12)16)20-9-15(5-6-15)8-14(18)19-2/h3-4,7,10,17H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 314.83 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).